European Journal of Medicinal Chemistry p. 21 - 28 (1990)
Update date:2022-08-12
Topics:
Ngadi
Brouant
Galy
Galy
Soyfer
Barbe
Theoretical dipole moments of these compounds have been calculated using CNDO/2 calculations and vectorial incremental addition. According to the comparison between experimental and theoretical dipole moments as well as the values of 13C(9) chemical shifts, some structural features have been portrayed. For example, geometry of the C(1)-substituent and spatial orientation of the N(10)-R bond are given whilst the slight folding of the molecules along a fictitious N(10)-C(9) axis is estimated. Moreover, the existence of intramolecular hydrogen bonding is discussed. In addition, it is shown that electromeric interactions between the amino groups and the oxygen or sulfur atoms considerably contribute to the dielectric and spectroscopic properties of the compounds investigated.
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